tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one

C44H87N9O5 — CID 161111269

IUPACtert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CN1CCC(=O)CC1.CN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H25N3.C10H20N2O2.C6H11NO/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-7-4-2-6(8)3-5-7/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);2-5H2,1H3
InChIKeyUJSLMQKMMZSMHC-UHFFFAOYSA-N
MW822.24 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one

tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one (PubChem CID 161111269) has the molecular formula C44H87N9O5 and a molecular weight of 822.24 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one
PubChem CID161111269
Molecular FormulaC44H87N9O5
Molecular Weight822.24 g/mol
Exact Mass821.68
IUPAC Nametert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CN1CCC(=O)CC1.CN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H25N3.C10H20N2O2.C6H11NO/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-7-4-2-6(8)3-5-7/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);2-5H2,1H3
InChIKeyUJSLMQKMMZSMHC-UHFFFAOYSA-N
XLogP4.38
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.24
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158002516
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
CID 158263445
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158536579
Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate;tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-propan-2-ylpiperidin-3-yl]carbamate;1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidin-4-amine;(3S)-1-propan-2-ylpiperidin-3-amine;(3R)-1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidine
CID 157300271
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
Tert-butyl 2-methylpiperidine-1-carboxylate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;methane;2-methylpiperidine;4-methylpiperidine
CID 158214541
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
CID 158347217
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one?
The IUPAC name of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one (CID 161111269) is tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one.
What is the SMILES notation for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one?
The canonical SMILES for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one is CC(C)(C)OC(=O)NC1CCNCC1.CN1CCC(=O)CC1.CN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one?
The InChIKey is UJSLMQKMMZSMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C12H25N3.C10H20N2O2.C6H11NO/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-7-4-2-6(8)3-5-7/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);2-5H2,1H3.
What are the key properties of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one?
tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one has a molecular weight of 822.24 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine;1-methylpiperidin-4-one is sourced from PubChem (CID 161111269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).